propyl 5-amino-2-(2-ethoxyanilino)benzoate

C18H22N2O3 — CID 100648721

IUPACpropyl 5-amino-2-(2-ethoxyanilino)benzoate
SMILESCCCOC(=O)c1cc(N)ccc1Nc1ccccc1OCC
InChIInChI=1S/C18H22N2O3/c1-3-11-23-18(21)14-12-13(19)9-10-15(14)20-16-7-5-6-8-17(16)22-4-2/h5-10,12,20H,3-4,11,19H2,1-2H3
InChIKeyWPSMCAOTTVRSDD-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.98
Rot. Bonds7

About propyl 5-amino-2-(2-ethoxyanilino)benzoate

propyl 5-amino-2-(2-ethoxyanilino)benzoate (PubChem CID 100648721) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is propyl 5-amino-2-(2-ethoxyanilino)benzoate.

Molecular Properties

Compound Namepropyl 5-amino-2-(2-ethoxyanilino)benzoate
PubChem CID100648721
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Namepropyl 5-amino-2-(2-ethoxyanilino)benzoate
SMILESCCCOC(=O)c1cc(N)ccc1Nc1ccccc1OCC
InChIInChI=1S/C18H22N2O3/c1-3-11-23-18(21)14-12-13(19)9-10-15(14)20-16-7-5-6-8-17(16)22-4-2/h5-10,12,20H,3-4,11,19H2,1-2H3
InChIKeyWPSMCAOTTVRSDD-UHFFFAOYSA-N
XLogP3.98
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

propyl 5-amino-2-(methylamino)benzoate
CID 100637694
propyl 5-amino-2-(ethylamino)benzoate
CID 100637868
ethyl 5-amino-2-(2-fluoroanilino)benzoate
CID 61305653
propyl 5-amino-2-(propylamino)benzoate
CID 100638070
2-(2-ethoxyanilino)benzoic acid
CID 726510
propyl 5-amino-2-[3-(trifluoromethyl)anilino]benzoate
CID 100647977
propyl 5-amino-2-(3-chloro-4-methylanilino)benzoate
CID 100646777
ethyl 5-amino-2-(3-chloro-2-fluoroanilino)benzoate
CID 63425405
ethyl 5-amino-2-(4-ethylanilino)benzoate
CID 63425348
ethyl 5-amino-2-(2-propoxyethoxy)benzoate
CID 55232457
2-amino-5-(2-ethoxyanilino)benzamide
CID 61305584
ethyl 5-amino-2-(2-bromo-3-chloroanilino)benzoate
CID 103481240

Frequently Asked Questions

What is the IUPAC name of propyl 5-amino-2-(2-ethoxyanilino)benzoate?
The IUPAC name of propyl 5-amino-2-(2-ethoxyanilino)benzoate (CID 100648721) is propyl 5-amino-2-(2-ethoxyanilino)benzoate.
What is the SMILES notation for propyl 5-amino-2-(2-ethoxyanilino)benzoate?
The canonical SMILES for propyl 5-amino-2-(2-ethoxyanilino)benzoate is CCCOC(=O)c1cc(N)ccc1Nc1ccccc1OCC.
What is the InChIKey of propyl 5-amino-2-(2-ethoxyanilino)benzoate?
The InChIKey is WPSMCAOTTVRSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-3-11-23-18(21)14-12-13(19)9-10-15(14)20-16-7-5-6-8-17(16)22-4-2/h5-10,12,20H,3-4,11,19H2,1-2H3.
What are the key properties of propyl 5-amino-2-(2-ethoxyanilino)benzoate?
propyl 5-amino-2-(2-ethoxyanilino)benzoate has a molecular weight of 314.39 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-amino-2-(2-ethoxyanilino)benzoate is sourced from PubChem (CID 100648721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).